2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile

C15H13F3N2O — CID 67684352

IUPAC2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
SMILESCC1=C(C)C(c2ccc(C(F)(F)F)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C15H13F3N2O/c1-8-9(2)21-14(20)12(7-19)13(8)10-3-5-11(6-4-10)15(16,17)18/h3-6,13H,20H2,1-2H3
InChIKeyUVURXOFSOUYKOY-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.81
Rot. Bonds1

About 2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile

2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile (PubChem CID 67684352) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
PubChem CID67684352
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
SMILESCC1=C(C)C(c2ccc(C(F)(F)F)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C15H13F3N2O/c1-8-9(2)21-14(20)12(7-19)13(8)10-3-5-11(6-4-10)15(16,17)18/h3-6,13H,20H2,1-2H3
InChIKeyUVURXOFSOUYKOY-UHFFFAOYSA-N
XLogP3.81
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-6-amino-3-methyl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 691815
benzyl (4S)-6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1035862
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1069788
4,17-dimethyl-6,15-bis[4-(trifluoromethyl)phenyl]-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8,10,12,16-heptaene-5,16-dicarbonitrile
CID 58465422
6-amino-3-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4620955
2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839202
(4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607788
(4S)-6-amino-3-(3,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006217
(4R)-6-amino-4-(4-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 698789
2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile
CID 684199
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
(4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92906054

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile (CID 67684352) is 2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile is CC1=C(C)C(c2ccc(C(F)(F)F)cc2)C(C#N)=C(N)O1.
What is the InChIKey of 2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile?
The InChIKey is UVURXOFSOUYKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c1-8-9(2)21-14(20)12(7-19)13(8)10-3-5-11(6-4-10)15(16,17)18/h3-6,13H,20H2,1-2H3.
What are the key properties of 2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile?
2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile has a molecular weight of 294.28 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile is sourced from PubChem (CID 67684352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).